MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02989783

Type: Neutral
Formula: C₁₅H₁₂N₂OS

SMILES:

S(C(=O)c1ccc(cc1)C)c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C15H12N2OS/c1-10-6-8-11(9-7-10)14(18)19-15-16-12-4-2-3-5-13(12)17-15/h2-9H,1H3,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.9742 kcal/mol

Physical Properties
Molecular Weight: 268.34 g/mol	logS: -6.05685	SlogP: 3.80382	Reactive groups: 0

Topological Properties
Globularity: 0.00246716	Sterimol/B1: 2.18813	Sterimol/B2: 2.51235	Sterimol/B3: 3.96123
Sterimol/B4: 4.04383	Sterimol/L: 17.2491

Surface and Volume Properties
Accessible surface: 501.649	Positive charged surface: 269.065	Negative charged surface: 232.583	Volume: 253.375
Hydrophobic surface: 423.462	Hydrophilic surface: 78.187

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.